dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate

C20H27F3O6 — CID 70328056

IUPACdipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate
SMILESCC(C)OC(=O)C(CCCc1ccc(OC(F)(F)F)cc1)[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C20H27F3O6/c1-12(2)27-18(25)16(17(24)19(26)28-13(3)4)7-5-6-14-8-10-15(11-9-14)29-20(21,22)23/h8-13,16-17,24H,5-7H2,1-4H3/t16?,17-/m0/s1
InChIKeyANXZHCDGSBMJKP-DJNXLDHESA-N
MW420.42 g/mol
LogP3.79
Rot. Bonds10

About dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate

dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate (PubChem CID 70328056) has the molecular formula C20H27F3O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate
PubChem CID70328056
Molecular FormulaC20H27F3O6
Molecular Weight420.42 g/mol
Exact Mass420.18
IUPAC Namedipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate
SMILESCC(C)OC(=O)C(CCCc1ccc(OC(F)(F)F)cc1)[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C20H27F3O6/c1-12(2)27-18(25)16(17(24)19(26)28-13(3)4)7-5-6-14-8-10-15(11-9-14)29-20(21,22)23/h8-13,16-17,24H,5-7H2,1-4H3/t16?,17-/m0/s1
InChIKeyANXZHCDGSBMJKP-DJNXLDHESA-N
XLogP3.79
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate
CID 59432804
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
CID 111488549
6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide
CID 143006270
16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
CID 70484420
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528832
N-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 115576057
5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate?
The IUPAC name of dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate (CID 70328056) is dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate.
What is the SMILES notation for dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate?
The canonical SMILES for dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate is CC(C)OC(=O)C(CCCc1ccc(OC(F)(F)F)cc1)[C@H](O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate?
The InChIKey is ANXZHCDGSBMJKP-DJNXLDHESA-N. The full InChI is InChI=1S/C20H27F3O6/c1-12(2)27-18(25)16(17(24)19(26)28-13(3)4)7-5-6-14-8-10-15(11-9-14)29-20(21,22)23/h8-13,16-17,24H,5-7H2,1-4H3/t16?,17-/m0/s1.
What are the key properties of dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate?
dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate has a molecular weight of 420.42 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate is sourced from PubChem (CID 70328056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).